Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Machine Learning is the study of methods for programming computers to learn. Computers are applied to a wide range of tasks, and for most of these it is relatively easy for programmers to design and implement the necessary software. However, there are many tasks for which this is difficult or impossible. These can be divided into four general categories. First, there are problems for which there exist no human experts. For example, in modern automated manufacturing facilities, there is a need to predict machine failures before they occur by analyzing sensor readings. Because the machines are new, there are no human experts who can be interviewed by a programmer to provide the knowledge necessary to build a computer system. A machine learning system can study recorded data and subsequent machine failures and learn prediction rules. Second, there are problems where human experts exist, but where they are unable to explain their expertise. This is the case in many perceptual tasks, such as speech recognition, hand-writing recognition, and natural language understanding. Virtually all humans exhibit expert-level abilities on these tasks, but none of them can describe the detailed steps that they follow as they perform them. Fortunately, humans can provide machines with examples of the inputs and correct outputs for these tasks, so machine learning algorithms can learn to map the inputs to the outputs. Third, there are problems where phenomena are changing rapidly. In finance, for example, people would like to predict the future behavior of the stock market, of consumer purchases, or of exchange rates. These behaviors change frequently, so that even if a programmer could construct a good predictive computer program, it would need to be rewritten frequently. A learning program can relieve the programmer of this burden by constantly modifying and tuning a set of learned prediction rules. Fourth, there are applications that need to be customized for each computer user separately. Consider, for example, a program to filter unwanted electronic mail messages. Different users will need different filters. It is unreasonable to expect each user to program his or her own rules, and it is infeasible to provide every user with a software engineer to keep the rules up-to-date. A machine learning system can learn which mail messages the user rejects and maintain the filtering rules automatically. Machine learning addresses many of the same research questions as the fields of statistics, data mining, and psychology, but with differences of emphasis. Statistics focuses on understanding the phenomena that have generated the data, often with the goal of testing different hypotheses about those phenomena. Data mining seeks to find patterns in the data that are understandable by people. Psychological studies of human learning aspire to understand the mechanisms underlying the various learning behaviors exhibited by people (concept learning, skill acquisition, strategy change, etc.).

Machine learning

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

We will review some of the major results in random graphs and some of the more challenging open problems. We will cover algorithmic and structural questions. We will touch on newer models, including those related to the WWW.

Random graphs

Planning algorithms are impacting technical disciplines and industries around the world, including robotics, computer-aided design, manufacturing, computer graphics, aerospace applications, drug design, and protein folding. This coherent and comprehensive book unifies material from several sources, including robotics, control theory, artificial intelligence, and algorithms. The treatment is centered on robot motion planning but integrates material on planning in discrete spaces. A major part of the book is devoted to planning under uncertainty, including decision theory, Markov decision processes, and information spaces, which are the “configuration spaces” of all sensor-based planning problems. The last part of the book delves into planning under differential constraints that arise when automating the motions of virtually any mechanical system. Developed from courses taught by the author, the book is intended for students, engineers, and researchers in robotics, artificial intelligence, and control theory as well as computer graphics, algorithms, and computational biology.

Planning Algorithms: Introductory Material

This research supported in part by NSF awards CNS-0551685, CCF-0833199, CCF-0830753, IIS-0916053, IIS-0917266, EFRI-1240483, RI-1217991, by NIH NCI R25 CA090301-11, by Chevron, IBM, Intel, Orale/Sun and by Award KUS-C1-016-04, made by King Abdullah University of Science and Technology (KAUST).

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Reciprocally-Rotating Velocity Obstacles

There are many sampling-based motion planning methods that model the connectivity of a robot's configuration space (C-space) with a graph whose nodes are valid configurations and whose edges represent valid transitions between nodes. One of the biggest challenges faced by users of these methods is selecting the right planner for their problem. While researchers have tried to compare different planners, most accepted metrics for comparing planners are based on efficiency, e.g., number of collision detection calls or samples needed to solve a particular set of queries, and there is still a lack of useful and efficient quantitative metrics that can be used to measure the suitability of a planner for solving a problem. That is, although there is great interest in determining which planners should be used in which situations, there are still many questions we cannot answer about the relative performance of different planning methods. In this paper we make some progress towards this goal. We propose a metric that can be applied to each new sample considered by a sampling-based planner to characterize how that sample improves, or not, the planner's current C-space model. This characterization requires only local information and can be computed quite efficiently, so that it can be applied to every sample. We show how this characterization can be used to analyze and compare how different planning strategies explore the configuration space. In particular, we show that it can be used to identify three phases that planners go through when building C-space models: quick learning (rapidly building a coarse model), model enhancement (refining the model), and learning decay (oversampling - most samples do not provide additional information). Hence, our work can also provide the basis for determining when a particular planning strategy has 'converged' on the best C-space model that it is capable of building

Metrics for analyzing the evolution of C-space models

Probabilistic RoadMaps (PRMs) are quite successful in solving complex and high-dimensional motion planning problems. While particularly suited for multiple-query scenarios and expansive spaces, they lack efficiency in both solving single-query scenarios and mapping narrow spaces. Two PRM variants separately tackle these gaps. Lazy PRM reduces the computational cost of roadmap construction for single-query scenarios by delaying roadmap validation until query time. Toggle PRM is well suited for mapping narrow spaces by mapping both Cfree and Cobst, which gives certain theoretical benefits. However, fully validating the two resulting roadmaps can be costly. We present a strategy, Lazy Toggle PRM, for integrating these two approaches into a method which is both suited for narrow passages and efficient single-query calculations. This simultaneously addresses two challenges of PRMs. Like Lazy PRM, Lazy Toggle PRM delays validation of roadmaps until query time, but if no path is found, the algorithm augments the roadmap using the Toggle PRM methodology. We demonstrate the effectiveness of Lazy Toggle PRM in a wide range of scenarios, including those with narrow passages and high descriptive complexity (e.g., those described by many triangles), concluding that it is more effective than existing methods in solving difficult queries.

Lazy Toggle PRM: A single-query approach to motion planning

Presents a rapid localization method for mobile robots. Localization, i.e., absolute position measurement, is an important issue since odometer errors render it impossible for any robot to precisely follow a specified trajectory, resulting in a growing difference between the actual configuration and the calculated configuration as the robot travels. Periodic localization is required to correct these errors. We propose a localization method using range sensor data which is based on simple geometric properties of the environment. In many common situations, information regarding the environment is provided a priori for path planning. During processing, the method proposed here utilizes this information to partition the workspace into sectors using simple visibility computations, and a small identifying label is computed for each sector. The localizer analyzes range sensor readings (distances) and extracts characteristic points, which are compared with the pre-computed sector labels to localize the robot, first to a sector, and then to a particular configuration within that sector. Advantages of this two step process are that it is computationally very simple, and that it allows precise localization without any landmarks from any configuration in the environment. This localization method also provides opportunities for the global navigation procedure to analyze and select trajectories in terms of their tolerance to localization errors.

Localization based on visibility sectors using range sensors

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Nancy M. Amato

Papers

Reciprocally-Rotating Velocity Obstacles

Metrics for analyzing the evolution of C-space models

Lazy Toggle PRM: A single-query approach to motion planning

Localization based on visibility sectors using range sensors

Linear-time triangulation of a simple polygon made easier via randomization